methyl 11,13-bis(4-chlorophenyl)-6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylate

C24H15Cl2N3O3S — CID 110193716

IUPACmethyl 11,13-bis(4-chlorophenyl)-6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylate
SMILESCOC(=O)c1nc(OC)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(Cl)cc4)c3c2n1
InChIInChI=1S/C24H15Cl2N3O3S/c1-31-22-20-19(28-21(29-22)24(30)32-2)18-16(12-3-7-14(25)8-4-12)11-17(27-23(18)33-20)13-5-9-15(26)10-6-13/h3-11H,1-2H3
InChIKeyXYSZVINMSHINAU-UHFFFAOYSA-N
MW496.38 g/mol
LogP6.68
Rot. Bonds4

About methyl 11,13-bis(4-chlorophenyl)-6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylate

methyl 11,13-bis(4-chlorophenyl)-6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylate (PubChem CID 110193716) has the molecular formula C24H15Cl2N3O3S and a molecular weight of 496.38 g/mol. Its IUPAC name is methyl 11,13-bis(4-chlorophenyl)-6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylate.

Molecular Properties

Compound Namemethyl 11,13-bis(4-chlorophenyl)-6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylate
PubChem CID110193716
Molecular FormulaC24H15Cl2N3O3S
Molecular Weight496.38 g/mol
Exact Mass495.02
IUPAC Namemethyl 11,13-bis(4-chlorophenyl)-6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylate
SMILESCOC(=O)c1nc(OC)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(Cl)cc4)c3c2n1
InChIInChI=1S/C24H15Cl2N3O3S/c1-31-22-20-19(28-21(29-22)24(30)32-2)18-16(12-3-7-14(25)8-4-12)11-17(27-23(18)33-20)13-5-9-15(26)10-6-13/h3-11H,1-2H3
InChIKeyXYSZVINMSHINAU-UHFFFAOYSA-N
XLogP6.68
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.38
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 11,13-bis(4-chlorophenyl)-6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylate with MolForge

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Related Compounds

13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid
CID 110193555
13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid;dihydrate
CID 110193554
3-amino-4,6-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 984123
3-amino-4,6-bis(4-chlorophenyl)-N-(2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3132346
methyl 5-(4-chlorophenyl)-6-methoxypyridine-3-carboxylate
CID 175171201
3-amino-N-(5-chloro-2-methylphenyl)-4,6-bis(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3134250
3-amino-N-(2,5-dichlorophenyl)-6-(4-methoxyphenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3129336
[3-amino-6-(4-methoxyphenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-(2,4-dichlorophenyl)methanone
CID 23773333
methyl 2-(4-chlorophenyl)-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 44722916
3-amino-4-(4-chlorophenyl)-6-(4-methylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3133451
ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515
3-amino-4,6-bis(4-chlorophenyl)-N-(3,4-dichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3132355

Frequently Asked Questions

What is the IUPAC name of methyl 11,13-bis(4-chlorophenyl)-6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylate?
The IUPAC name of methyl 11,13-bis(4-chlorophenyl)-6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylate (CID 110193716) is methyl 11,13-bis(4-chlorophenyl)-6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylate.
What is the SMILES notation for methyl 11,13-bis(4-chlorophenyl)-6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylate?
The canonical SMILES for methyl 11,13-bis(4-chlorophenyl)-6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylate is COC(=O)c1nc(OC)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(Cl)cc4)c3c2n1.
What is the InChIKey of methyl 11,13-bis(4-chlorophenyl)-6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylate?
The InChIKey is XYSZVINMSHINAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2N3O3S/c1-31-22-20-19(28-21(29-22)24(30)32-2)18-16(12-3-7-14(25)8-4-12)11-17(27-23(18)33-20)13-5-9-15(26)10-6-13/h3-11H,1-2H3.
What are the key properties of methyl 11,13-bis(4-chlorophenyl)-6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylate?
methyl 11,13-bis(4-chlorophenyl)-6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylate has a molecular weight of 496.38 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11,13-bis(4-chlorophenyl)-6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylate is sourced from PubChem (CID 110193716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).